Package etomica.potential

Interface PotentialMolecularSoft

All Superinterfaces:

IPotential, IPotentialMolecular

All Known Subinterfaces:

IPotentialMolecularSecondDerivative, IPotentialMolecularTorque

All Known Implementing Classes:

P22CLJmuQ, P2HSDipole, P2LJDipole, P2LJDipole, P2MoleculeSoftTruncatedSwitched, P2Nitrogen, P2NitrogenAB, P2NitrogenShellModel, P2ReactionFieldDipole, P2ReactionFieldDipoleTruncated, P2ReactionFieldDipoleTruncated.P0ReactionField, P2Water3PSoft, P2Water4PSoft, P2WaterSPCSoft, P2WaterTIP4PSoft, PotentialGroupSoft

public interface PotentialMolecularSoft
extends IPotentialMolecular

Methods for properties obtained for a soft, differentiable pair potential.

Method Summary

Modifier and Type	Method	Description
Vector[]	gradient(IMoleculeList molecules)	Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied.
Vector[]	gradient(IMoleculeList molecules, Tensor pressureTensor)	Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules to the pressureTensor.
double	virial(IMoleculeList atoms)

Methods inherited from interface etomica.potential.IPotential

getRange, nBody, setBox

Methods inherited from interface etomica.potential.IPotentialMolecular

energy

Method Detail

virial

double virial(IMoleculeList atoms)

gradient

Vector[] gradient(IMoleculeList molecules)

Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied. The method is allowed to return an array of Vectors with fewer elements than the number of molecules in the IMoleculeList.

gradient

Vector[] gradient(IMoleculeList molecules,
                  Tensor pressureTensor)

Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules to the pressureTensor. Their contribution is added to the given Tensor. This combined method exists for computational efficiency. Calculating the pressureTensor is generally trivial once the gradient is known but often requires intermediate information.